tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C28H28BrFN2O4S — CID 170786639

About tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 170786639) has the molecular formula C28H28BrFN2O4S and a molecular weight of 587.51 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 170786639
• Molecular Formula: C28H28BrFN2O4S
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.09
• IUPAC Name: tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: COc1ccc(-c2ccc(CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CSc4cc(F)c(Br)cc43)cc2)cc1
• InChI: InChI=1S/C28H28BrFN2O4S/c1-28(2,3)36-27(34)31-23-16-37-25-14-22(30)21(29)13-24(25)32(26(23)33)15-17-5-7-18(8-6-17)19-9-11-20(35-4)12-10-19/h5-14,23H,15-16H2,1-4H3,(H,31,34)/t23-/m0/s1
• InChIKey: MDWGTNPJXXTYEU-QHCPKHFHSA-N
• XLogP: 6.80
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 170786639) is tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is COc1ccc(-c2ccc(CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CSc4cc(F)c(Br)cc43)cc2)cc1.

What is the InChIKey of tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The InChIKey is MDWGTNPJXXTYEU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28BrFN2O4S/c1-28(2,3)36-27(34)31-23-16-37-25-14-22(30)21(29)13-24(25)32(26(23)33)15-17-5-7-18(8-6-17)19-9-11-20(35-4)12-10-19/h5-14,23H,15-16H2,1-4H3,(H,31,34)/t23-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 587.51 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 170786639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).